10400473
  -OEChem-04282423292D

 37 39  0     1  0  0  0  0  0999 V2000
    5.1482    2.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -2.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881    2.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -0.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1974   -0.4161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9994   -0.4161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9749    0.5588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2219    0.5588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5984    1.3406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5984    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994   -1.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1517    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   -0.1911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5846   -0.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    1.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    0.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    2.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    1.9451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    1.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -1.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580   -1.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2684   -0.7253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -1.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    1.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.9193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    0.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152   -2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584   -0.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512   -0.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412    0.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  7  2  1  6  0  0  0
  2 35  1  0  0  0  0
  3 12  2  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  6  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  6  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  6  0  0  0
 10 11  1  0  0  0  0
 10 24  1  1  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10400473

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAASIAAAAAAAAABgAAAACQAAAAGgAACAAADxSggAICCAAABgCIAqDSCAAAAAAgAAAICAEAAEgAFBYAIQACQAAF4AAIIYPKzPDPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aS,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(3aS,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>S</I>,5<I>R</I>,5<I>a</I><I>R</I>,8<I>a</I><I>R</I>,9<I>S</I>,9<I>a</I><I>S</I>)-9-hydroxy-5,8<I>a</I>-dimethyl-1-methylidene-3<I>a</I>,4,5,5<I>a</I>,9,9<I>a</I>-hexahydroazuleno[6,7-b]furan-2,8-dione

> <PUBCHEM_IUPAC_NAME>
(3aS,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aS,5R,5aR,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-9-oxidanyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aS,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZVLOPMNVFLSSAA-GSNHZRAGSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
262.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
262.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(C(C3(C1C=CC3=O)C)O)C(=C)C(=O)O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  24  5
7  2  6
5  13  5
6  20  6
8  16  6
9  23  6

$$$$
